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Theoretical and Computational Chemistry

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Pablo Jaque

3 results in Authors: Pablo Jaque

Theoretical and Computational Chemistry

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer-Martinez

Version 2 posted 27 April 2020

1,140

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Theoretical and Computational Chemistry

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Danilo Carmona, David Contreras, Oscar A. Douglas-Gallardo, Stefan Vogt-Geisse, Pablo Jaque, Esteban Vöhringer-Martinez

Version 1 posted 20 April 2018

850

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Theoretical and Computational Chemistry

A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions

Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque

Version 1 posted 08 April 2025

100

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